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Theory of Li in ZnO: A limitation for Li-based p-type doping

Lookup NU author(s): Michael Wardle, Professor Jon Goss, Professor Patrick Briddon

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Abstract

p-type doping of ZnO has thus-far proved difficult. Some reports indicate that Li substituting for Zn would be a shallow acceptor, with work on ferroelectric material showing that Li can be incorporated at the atomic percent concentrations. However, Li doping typically increases the resistivity of otherwise n-type material. We report on the structure and properties of Li in ZnO as predicted by first principles calculations. We also study the diffusion of interstitial Li and show that doping may be limited by the formation of Li2O inclusions and the formation of strongly bound passive Li - H complexes.

Publication metadata

Author(s): Wardle MG, Goss JP, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2005

Volume: 71

Issue: 15

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.71.155205

DOI: 10.1103/PhysRevB.71.155205

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